5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one

C12H20IN3O — CID 136731498

IUPAC5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H20IN3O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeySGZBNAGTOSXUQH-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.15
Rot. Bonds7

About 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one

5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 136731498) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID136731498
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H20IN3O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeySGZBNAGTOSXUQH-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(octylamino)-1H-pyrimidin-6-one
CID 136333761
4-(5-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136689853
5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701815
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136701822
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731496
5-amino-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731497
4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731500
4-(6-aminohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755772
4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757124
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136792788

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one (CID 136731498) is 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one is CCCCC(CCC)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is SGZBNAGTOSXUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O/c1-3-5-7-9(6-4-2)16-11-10(13)12(17)15-8-14-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 349.22 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136731498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).